Information card for entry 4332647

Structure parameters

• Formula: C36 H42 B Mn N5 O2
• Calculated formula: C36 H42 B Mn N5 O2
• Title of publication: Biomimetic Oxidation of 3,5-Di-tert-butylcatechol by Dioxygen via Mn-Enhanced Base Catalysis
• Authors of publication: Szigyártó, Imola Cs.; Simándi, László I.; Párkányi, László; Korecz, László; Schlosser, Gitta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7480 - 7487
• a: 14.143 ± 0.001 Å
• b: 14.226 ± 0.002 Å
• c: 17.8 ± 0.002 Å
• α: 90°
• β: 112.52 ± 0.01°
• γ: 90°
• Cell volume: 3308.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1756
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No